return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H2N4 (sym-tetrazine)

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 66 Ag 3010  
2 Ag 1455 40 Ag 1415  
3 Ag 1036 27 Ag 1009  
4 Ag 734 -2 Ag 736  
5 Au 262 -73 Au 335  
6 B1u 3075 -11 B1u 3086  
7 B1u 1212 8 B1u 1204  
8 B1u 1060 -33 B1u 1093  
9 B2g 949 -45 B2g 994  
10 B2g 812 11 B2g 801  
11 B2u 1409 -39 B2u 1448  
12 B2u 1134 30 B2u 1104  
13 B2u 1039 156 B2u 883  
14 B3g 1516 -9 B3g 1525  
15 B3g 1261 -29 B3g 1290  
16 B3g 621 -19 B3g 640  
17 B3u 884 -45 B3u 929  
18 B3u 27i -281 B3u 254  
The calculated vibrational frequencies were scaled by 0.9877

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.